HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 10.672 | 19.490 | 10.996 | 90.00 | 99.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.929 | 18.249 | 10.387 | 90.00 | 98.47 | 90.00 | -1456.451 eV | 2.44% | Download CIF |
| MACE-OFF | P21/c (14) | 10.202 | 19.231 | 10.676 | 90.00 | 99.67 | 90.00 | -152307.721 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 10.580 | 19.387 | 10.961 | 90.00 | 99.04 | 90.00 | -1449.363 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.924 | 18.257 | 10.391 | 90.00 | 98.52 | 90.00 | -1456.447 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.233 | 19.206 | 10.738 | 90.00 | 100.60 | 90.00 | -152307.656 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.575 | 19.307 | 11.001 | 90.00 | 100.68 | 90.00 | -1449.191 eV | 0.47% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.